REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j02_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 2.472 123.683 121.223 -0.020 0.000 2.794 2 L HA -0.195 4.144 4.340 -0.000 0.000 0.613 2 L C 1.114 177.970 176.870 -0.024 0.000 1.002 2 L CA 0.598 55.423 54.840 -0.025 0.000 1.323 2 L CB -1.064 40.976 42.059 -0.032 0.000 1.787 2 L HN 0.686 nan 8.230 nan 0.000 0.859 3 T N -1.949 112.592 114.554 -0.022 0.000 2.814 3 T HA -0.052 4.298 4.350 -0.000 0.000 0.254 3 T C 0.583 175.270 174.700 -0.022 0.000 1.037 3 T CA 1.046 63.133 62.100 -0.021 0.000 1.143 3 T CB 0.114 68.970 68.868 -0.020 0.000 0.866 3 T HN 0.582 nan 8.240 nan 0.000 0.431 4 D N 2.395 122.782 120.400 -0.022 0.000 2.464 4 D HA 0.406 5.046 4.640 -0.000 0.000 0.243 4 D C -2.039 174.252 176.300 -0.016 0.000 1.104 4 D CA -2.575 51.415 54.000 -0.017 0.000 0.883 4 D CB 1.662 42.452 40.800 -0.017 0.000 1.050 4 D HN -0.059 nan 8.370 nan 0.000 0.524 5 P HA -0.142 nan 4.420 nan 0.000 0.216 5 P C 1.185 178.475 177.300 -0.017 0.000 1.153 5 P CA 0.691 63.779 63.100 -0.020 0.000 0.858 5 P CB 0.291 31.982 31.700 -0.014 0.000 0.789 6 I N 0.141 120.724 120.570 0.021 0.000 2.113 6 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 6 I C 2.423 178.521 176.117 -0.032 0.000 1.070 6 I CA 1.779 63.087 61.300 0.013 0.000 1.332 6 I CB -1.682 36.381 38.000 0.104 0.000 1.044 6 I HN -0.136 nan 8.210 nan 0.000 0.402 7 A N -0.180 122.624 122.820 -0.026 0.000 1.997 7 A HA -0.342 3.977 4.320 -0.000 0.000 0.221 7 A C 2.026 179.572 177.584 -0.064 0.000 1.172 7 A CA 2.474 54.481 52.037 -0.050 0.000 0.645 7 A CB -1.060 17.915 19.000 -0.042 0.000 0.813 7 A HN 0.518 nan 8.150 nan 0.000 0.454 8 D N -1.086 119.281 120.400 -0.055 0.000 2.075 8 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 8 D C 1.984 178.240 176.300 -0.074 0.000 0.985 8 D CA 1.718 55.682 54.000 -0.059 0.000 0.834 8 D CB -0.270 40.499 40.800 -0.052 0.000 0.987 8 D HN 0.388 nan 8.370 nan 0.000 0.452 9 M N -0.013 119.538 119.600 -0.081 0.000 2.124 9 M HA -0.263 4.217 4.480 -0.000 0.000 0.253 9 M C 1.875 178.107 176.300 -0.112 0.000 1.077 9 M CA 1.659 56.899 55.300 -0.099 0.000 1.085 9 M CB -0.216 32.314 32.600 -0.117 0.000 1.320 9 M HN 0.165 nan 8.290 nan 0.000 0.404 10 L N -1.221 119.929 121.223 -0.122 0.000 1.989 10 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 10 L C 2.385 179.170 176.870 -0.141 0.000 1.071 10 L CA 2.027 56.778 54.840 -0.150 0.000 0.749 10 L CB -1.881 40.082 42.059 -0.161 0.000 0.890 10 L HN 0.358 nan 8.230 nan 0.000 0.431 11 T N -0.292 114.193 114.554 -0.115 0.000 2.684 11 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 11 T C 2.054 176.700 174.700 -0.090 0.000 1.036 11 T CA 1.262 63.301 62.100 -0.102 0.000 1.148 11 T CB -0.258 68.563 68.868 -0.078 0.000 0.863 11 T HN 0.283 nan 8.240 nan 0.000 0.436 12 R N 0.420 120.874 120.500 -0.078 0.000 2.103 12 R HA -0.045 4.295 4.340 -0.000 0.000 0.242 12 R C 2.475 178.731 176.300 -0.073 0.000 1.142 12 R CA 1.354 57.416 56.100 -0.062 0.000 0.960 12 R CB -0.688 29.582 30.300 -0.050 0.000 0.858 12 R HN 0.429 nan 8.270 nan 0.000 0.439 13 I N 0.197 120.709 120.570 -0.096 0.000 2.163 13 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 13 I C 2.778 178.819 176.117 -0.126 0.000 1.081 13 I CA 1.048 62.281 61.300 -0.111 0.000 1.353 13 I CB -0.329 37.587 38.000 -0.140 0.000 1.054 13 I HN 0.134 nan 8.210 nan 0.000 0.407 14 R N 0.959 121.372 120.500 -0.145 0.000 2.249 14 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 14 R C 1.712 177.941 176.300 -0.118 0.000 1.121 14 R CA 1.239 57.246 56.100 -0.154 0.000 0.997 14 R CB -0.086 30.113 30.300 -0.168 0.000 0.867 14 R HN 0.479 nan 8.270 nan 0.000 0.465 15 N N -0.014 118.629 118.700 -0.094 0.000 2.333 15 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 15 N C 1.645 177.115 175.510 -0.068 0.000 1.030 15 N CA 1.058 54.062 53.050 -0.078 0.000 0.867 15 N CB -0.412 38.038 38.487 -0.061 0.000 1.027 15 N HN 0.138 nan 8.380 nan 0.000 0.435 16 A N 1.277 124.069 122.820 -0.047 0.000 1.917 16 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 16 A C 2.433 180.035 177.584 0.030 0.000 1.182 16 A CA 2.700 54.733 52.037 -0.008 0.000 0.633 16 A CB -1.311 17.690 19.000 0.003 0.000 0.819 16 A HN 0.552 nan 8.150 nan 0.000 0.448 17 T N -2.601 111.948 114.554 -0.009 0.000 2.701 17 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 17 T C 1.880 176.540 174.700 -0.067 0.000 1.040 17 T CA 1.455 63.564 62.100 0.017 0.000 1.147 17 T CB -0.376 68.408 68.868 -0.139 0.000 0.865 17 T HN 0.283 nan 8.240 nan 0.000 0.426 18 R N 1.315 121.720 120.500 -0.160 0.000 2.371 18 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 18 R C 2.102 178.134 176.300 -0.447 0.000 1.132 18 R CA 1.114 57.057 56.100 -0.261 0.000 1.027 18 R CB -0.791 29.415 30.300 -0.157 0.000 0.848 18 R HN 0.711 nan 8.270 nan 0.000 0.479 19 V N -5.940 113.741 119.914 -0.388 0.000 3.502 19 V HA 0.281 4.401 4.120 -0.000 0.000 0.288 19 V C -0.707 175.214 176.094 -0.288 0.000 1.461 19 V CA -0.860 61.227 62.300 -0.354 0.000 1.029 19 V CB -0.539 31.210 31.823 -0.123 0.000 0.843 19 V HN 0.227 nan 8.190 nan 0.000 0.438 20 Y N -0.229 120.116 120.300 0.075 0.000 2.883 20 Y HA -0.084 4.466 4.550 -0.000 0.000 0.071 20 Y C 0.079 175.854 175.900 -0.209 0.000 2.067 20 Y CA 0.830 58.770 58.100 -0.266 0.000 1.096 20 Y CB -1.610 36.609 38.460 -0.403 0.000 1.764 20 Y HN 0.632 nan 8.280 nan 0.000 0.309 21 K N 0.904 121.383 120.400 0.132 0.000 2.385 21 K HA 0.571 4.891 4.320 -0.000 0.000 0.248 21 K C 0.884 177.590 176.600 0.177 0.000 0.955 21 K CA -0.652 55.698 56.287 0.106 0.000 0.816 21 K CB 1.971 34.530 32.500 0.098 0.000 1.250 21 K HN 0.254 nan 8.250 nan 0.000 0.434 22 E N 0.726 120.997 120.200 0.119 0.000 1.998 22 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 22 E C -0.243 176.473 176.600 0.192 0.000 1.003 22 E CA 1.694 58.198 56.400 0.175 0.000 0.829 22 E CB 0.106 29.891 29.700 0.143 0.000 0.777 22 E HN 0.563 nan 8.360 nan 0.000 0.460 23 S N -2.337 113.397 115.700 0.056 0.000 2.627 23 S HA 0.695 5.165 4.470 -0.000 0.000 0.283 23 S C -0.528 174.008 174.600 -0.107 0.000 1.127 23 S CA -0.883 57.234 58.200 -0.137 0.000 0.863 23 S CB 2.064 64.931 63.200 -0.555 0.000 1.121 23 S HN 0.039 nan 8.310 nan 0.000 0.479 24 T N 0.829 115.299 114.554 -0.141 0.000 2.906 24 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 24 T C -1.983 172.669 174.700 -0.079 0.000 1.061 24 T CA -0.508 61.544 62.100 -0.079 0.000 1.000 24 T CB 1.364 70.203 68.868 -0.049 0.000 1.103 24 T HN 0.707 nan 8.240 nan 0.000 0.486 25 D N 1.754 122.148 120.400 -0.010 0.000 2.464 25 D HA 0.422 5.062 4.640 -0.000 0.000 0.243 25 D C -0.537 175.895 176.300 0.221 0.000 1.104 25 D CA -0.248 53.804 54.000 0.087 0.000 0.883 25 D CB 1.353 42.189 40.800 0.060 0.000 1.050 25 D HN 0.210 nan 8.370 nan 0.000 0.524 26 V N 3.198 123.160 119.914 0.079 0.000 2.509 26 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 26 V C -2.373 173.639 176.094 -0.137 0.000 1.047 26 V CA -2.379 59.909 62.300 -0.021 0.000 0.952 26 V CB 1.510 33.281 31.823 -0.087 0.000 0.988 26 V HN 0.315 nan 8.190 nan 0.000 0.469 27 P HA 0.098 nan 4.420 nan 0.000 0.264 27 P C -0.455 176.660 177.300 -0.309 0.000 1.183 27 P CA 0.352 63.062 63.100 -0.649 0.000 0.763 27 P CB 0.319 31.666 31.700 -0.588 0.000 0.807 28 A N 3.266 125.942 122.820 -0.241 0.000 2.584 28 A HA 0.310 4.630 4.320 -0.000 0.000 0.239 28 A C 0.562 178.091 177.584 -0.092 0.000 1.043 28 A CA 1.019 52.989 52.037 -0.111 0.000 0.756 28 A CB -0.603 18.366 19.000 -0.052 0.000 0.963 28 A HN 0.485 nan 8.150 nan 0.000 0.511 29 S N 1.915 117.576 115.700 -0.066 0.000 2.428 29 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 29 S C 0.635 175.231 174.600 -0.007 0.000 1.026 29 S CA -0.137 58.047 58.200 -0.025 0.000 1.019 29 S CB 0.428 63.617 63.200 -0.019 0.000 1.191 29 S HN 0.942 nan 8.310 nan 0.000 0.429 30 R N 2.459 122.976 120.500 0.028 0.000 2.168 30 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 30 R C 1.774 178.108 176.300 0.057 0.000 1.123 30 R CA 2.658 58.784 56.100 0.043 0.000 0.928 30 R CB -0.655 29.685 30.300 0.067 0.000 0.873 30 R HN 0.705 nan 8.270 nan 0.000 0.434 31 F N 1.590 121.519 119.950 -0.034 0.000 2.192 31 F HA -0.199 4.328 4.527 -0.000 0.000 0.301 31 F C 1.945 177.713 175.800 -0.053 0.000 1.079 31 F CA 1.721 59.701 58.000 -0.033 0.000 1.303 31 F CB -0.055 38.929 39.000 -0.027 0.000 1.024 31 F HN 0.039 nan 8.300 nan 0.000 0.494 32 K N 0.284 120.596 120.400 -0.147 0.000 2.001 32 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 32 K C 1.988 178.395 176.600 -0.322 0.000 1.048 32 K CA 1.854 57.976 56.287 -0.274 0.000 0.932 32 K CB -0.332 32.072 32.500 -0.159 0.000 0.715 32 K HN 0.333 nan 8.250 nan 0.000 0.437 33 E N 0.707 120.747 120.200 -0.267 0.000 2.147 33 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 33 E C 1.895 178.350 176.600 -0.240 0.000 1.005 33 E CA 1.153 57.352 56.400 -0.336 0.000 0.810 33 E CB -0.019 29.550 29.700 -0.219 0.000 0.736 33 E HN 0.248 nan 8.360 nan 0.000 0.460 34 E N 0.819 120.893 120.200 -0.210 0.000 2.021 34 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 34 E C 2.199 178.679 176.600 -0.201 0.000 1.015 34 E CA 1.082 57.377 56.400 -0.174 0.000 0.824 34 E CB -0.502 29.066 29.700 -0.219 0.000 0.762 34 E HN 0.393 nan 8.360 nan 0.000 0.454 35 I N 0.877 121.244 120.570 -0.339 0.000 2.399 35 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 35 I C 2.374 178.395 176.117 -0.161 0.000 1.146 35 I CA 0.709 61.854 61.300 -0.259 0.000 1.412 35 I CB -0.286 37.515 38.000 -0.332 0.000 1.076 35 I HN 0.042 nan 8.210 nan 0.000 0.432 36 L N 0.050 121.159 121.223 -0.190 0.000 2.013 36 L HA -0.150 4.190 4.340 -0.000 0.000 0.204 36 L C 2.764 179.653 176.870 0.032 0.000 1.081 36 L CA 1.101 55.856 54.840 -0.141 0.000 0.751 36 L CB -0.725 41.089 42.059 -0.408 0.000 0.901 36 L HN 0.155 nan 8.230 nan 0.000 0.440 37 R N 0.908 121.460 120.500 0.087 0.000 2.168 37 R HA -0.275 4.065 4.340 -0.000 0.000 0.242 37 R C 2.268 178.633 176.300 0.109 0.000 1.123 37 R CA 2.436 58.646 56.100 0.184 0.000 0.928 37 R CB -0.668 29.711 30.300 0.131 0.000 0.873 37 R HN 0.298 nan 8.270 nan 0.000 0.434 38 I N 0.685 121.288 120.570 0.056 0.000 2.194 38 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 38 I C 2.444 178.624 176.117 0.105 0.000 1.093 38 I CA 0.968 62.305 61.300 0.061 0.000 1.355 38 I CB -0.310 37.708 38.000 0.030 0.000 1.046 38 I HN 0.294 nan 8.210 nan 0.000 0.413 39 L N 0.703 121.986 121.223 0.099 0.000 2.079 39 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 39 L C 2.450 179.459 176.870 0.232 0.000 1.081 39 L CA 2.249 57.196 54.840 0.177 0.000 0.752 39 L CB -0.852 41.250 42.059 0.071 0.000 0.896 39 L HN 0.224 nan 8.230 nan 0.000 0.433 40 A N -1.375 121.543 122.820 0.163 0.000 1.887 40 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 40 A C 2.388 180.017 177.584 0.076 0.000 1.198 40 A CA 0.735 52.852 52.037 0.133 0.000 0.628 40 A CB -0.477 18.614 19.000 0.152 0.000 0.847 40 A HN 0.335 nan 8.150 nan 0.000 0.449 41 R N -0.162 120.383 120.500 0.076 0.000 2.316 41 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 41 R C 0.420 176.734 176.300 0.023 0.000 1.137 41 R CA 1.519 57.646 56.100 0.045 0.000 1.012 41 R CB 0.025 30.356 30.300 0.051 0.000 0.859 41 R HN 0.380 nan 8.270 nan 0.000 0.474 42 E N -1.052 119.163 120.200 0.025 0.000 2.526 42 E HA 0.114 4.464 4.350 -0.000 0.000 0.208 42 E C 0.385 176.877 176.600 -0.180 0.000 0.997 42 E CA 0.589 56.965 56.400 -0.040 0.000 0.961 42 E CB 1.223 30.943 29.700 0.033 0.000 1.030 42 E HN 0.449 nan 8.360 nan 0.000 0.483 43 G N 1.637 110.375 108.800 -0.102 0.000 2.326 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.286 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.286 43 G C 0.223 174.991 174.900 -0.220 0.000 1.096 43 G CA 0.170 45.188 45.100 -0.137 0.000 1.003 43 G HN 0.234 nan 8.290 nan 0.000 0.503 44 F N -0.362 119.596 119.950 0.013 0.000 2.717 44 F HA 0.421 4.948 4.527 -0.000 0.000 0.297 44 F C 1.532 177.313 175.800 -0.031 0.000 1.113 44 F CA 0.368 58.361 58.000 -0.013 0.000 1.319 44 F CB 0.482 39.471 39.000 -0.020 0.000 1.097 44 F HN 0.507 nan 8.300 nan 0.000 0.595 45 I N -4.087 116.585 120.570 0.171 0.000 2.802 45 I HA 0.353 4.523 4.170 -0.000 0.000 0.298 45 I C 0.664 176.853 176.117 0.121 0.000 1.176 45 I CA -0.881 60.494 61.300 0.125 0.000 1.025 45 I CB 2.178 40.259 38.000 0.134 0.000 1.243 45 I HN -0.258 nan 8.210 nan 0.000 0.424 46 K N 2.708 123.188 120.400 0.133 0.000 2.074 46 K HA 0.155 4.475 4.320 -0.000 0.000 0.209 46 K C 0.865 177.531 176.600 0.109 0.000 1.048 46 K CA 1.780 58.131 56.287 0.107 0.000 0.926 46 K CB -0.260 32.312 32.500 0.121 0.000 0.713 46 K HN 1.000 nan 8.250 nan 0.000 0.444 47 G N -1.348 107.578 108.800 0.209 0.000 2.351 47 G HA2 0.225 4.185 3.960 -0.000 0.000 0.279 47 G HA3 0.225 4.185 3.960 -0.000 0.000 0.279 47 G C -1.888 173.267 174.900 0.426 0.000 1.297 47 G CA -0.425 44.804 45.100 0.214 0.000 0.886 47 G HN 0.206 nan 8.290 nan 0.000 0.493 48 Y N -0.955 119.494 120.300 0.248 0.000 2.840 48 Y HA 0.855 5.405 4.550 -0.000 0.000 0.324 48 Y C -0.982 175.050 175.900 0.221 0.000 1.378 48 Y CA -0.445 57.801 58.100 0.243 0.000 1.077 48 Y CB 1.240 39.753 38.460 0.089 0.000 1.361 48 Y HN 1.181 nan 8.280 nan 0.000 0.459 49 E N 0.083 120.580 120.200 0.495 0.000 2.401 49 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 49 E C -1.881 174.894 176.600 0.293 0.000 1.053 49 E CA -1.247 55.336 56.400 0.305 0.000 0.842 49 E CB 1.353 31.172 29.700 0.198 0.000 1.222 49 E HN 0.750 nan 8.360 nan 0.000 0.429 50 R N 0.828 121.465 120.500 0.230 0.000 2.643 50 R HA 0.499 4.839 4.340 -0.000 0.000 0.270 50 R C 0.473 176.850 176.300 0.128 0.000 1.061 50 R CA 0.097 56.297 56.100 0.166 0.000 1.107 50 R CB 0.798 31.179 30.300 0.135 0.000 0.999 50 R HN 0.517 nan 8.270 nan 0.000 0.460 51 V N -2.212 117.773 119.914 0.118 0.000 3.089 51 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 51 V C -1.348 174.801 176.094 0.092 0.000 1.433 51 V CA -0.814 61.541 62.300 0.090 0.000 1.025 51 V CB 2.346 34.210 31.823 0.069 0.000 1.077 51 V HN 0.708 nan 8.190 nan 0.000 0.478 52 D N -1.137 119.300 120.400 0.061 0.000 2.484 52 D HA 0.461 5.100 4.640 -0.000 0.000 0.206 52 D C -1.254 175.051 176.300 0.008 0.000 1.322 52 D CA -0.176 53.863 54.000 0.065 0.000 0.913 52 D CB 1.822 42.656 40.800 0.057 0.000 1.559 52 D HN 0.591 nan 8.370 nan 0.000 0.565 53 V N 4.334 124.234 119.914 -0.024 0.000 2.096 53 V HA 0.263 4.383 4.120 -0.000 0.000 0.259 53 V C -0.149 175.931 176.094 -0.023 0.000 1.420 53 V CA -0.379 61.863 62.300 -0.096 0.000 1.336 53 V CB -0.180 31.466 31.823 -0.294 0.000 1.394 53 V HN 0.742 nan 8.190 nan 0.000 0.494 54 D N 3.543 123.941 120.400 -0.003 0.000 3.241 54 D HA -0.154 4.486 4.640 -0.000 0.000 0.248 54 D C 1.273 177.591 176.300 0.031 0.000 1.093 54 D CA 1.093 55.099 54.000 0.010 0.000 0.940 54 D CB -0.873 39.929 40.800 0.002 0.000 0.980 54 D HN 1.001 nan 8.370 nan 0.000 0.421 55 G N 1.125 109.947 108.800 0.037 0.000 2.196 55 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.268 55 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.268 55 G C 0.305 175.246 174.900 0.068 0.000 0.975 55 G CA 1.023 46.150 45.100 0.044 0.000 0.648 55 G HN 0.504 nan 8.290 nan 0.000 0.538 56 K N 1.782 122.242 120.400 0.100 0.000 2.357 56 K HA 0.365 4.685 4.320 -0.000 0.000 0.251 56 K C -2.571 174.198 176.600 0.282 0.000 1.069 56 K CA -1.754 54.646 56.287 0.189 0.000 0.994 56 K CB 1.995 34.650 32.500 0.259 0.000 1.411 56 K HN 0.151 nan 8.250 nan 0.000 0.450 57 P HA 0.007 nan 4.420 nan 0.000 0.276 57 P C -1.091 176.342 177.300 0.221 0.000 1.264 57 P CA 0.129 63.339 63.100 0.184 0.000 0.769 57 P CB 0.405 32.156 31.700 0.085 0.000 0.840 58 Y N 2.600 122.901 120.300 0.001 0.000 2.782 58 Y HA 0.570 5.120 4.550 -0.000 0.000 0.329 58 Y C 0.607 176.502 175.900 -0.007 0.000 1.192 58 Y CA -1.080 57.013 58.100 -0.012 0.000 1.216 58 Y CB 1.007 39.456 38.460 -0.019 0.000 1.447 58 Y HN 0.116 nan 8.280 nan 0.000 0.616 59 L N 2.024 123.346 121.223 0.166 0.000 2.457 59 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 59 L C -0.703 176.196 176.870 0.049 0.000 0.979 59 L CA -0.950 53.939 54.840 0.081 0.000 0.857 59 L CB 1.354 43.385 42.059 -0.047 0.000 1.213 59 L HN 0.352 nan 8.230 nan 0.000 0.418 60 R N 2.076 122.605 120.500 0.048 0.000 2.484 60 R HA 0.292 4.632 4.340 -0.000 0.000 0.293 60 R C -0.602 175.596 176.300 -0.170 0.000 1.023 60 R CA -0.176 55.844 56.100 -0.132 0.000 1.037 60 R CB 1.374 31.569 30.300 -0.174 0.000 0.951 60 R HN 0.340 nan 8.270 nan 0.000 0.418 61 V N 6.195 125.942 119.914 -0.278 0.000 2.349 61 V HA 0.190 4.310 4.120 -0.000 0.000 0.284 61 V C -0.743 175.213 176.094 -0.230 0.000 1.014 61 V CA -0.844 61.375 62.300 -0.136 0.000 0.826 61 V CB 0.769 32.550 31.823 -0.070 0.000 1.009 61 V HN 0.541 nan 8.190 nan 0.000 0.431 62 Y N 4.909 125.274 120.300 0.109 0.000 2.436 62 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 62 Y C 0.360 176.310 175.900 0.083 0.000 1.049 62 Y CA -0.604 57.554 58.100 0.097 0.000 1.294 62 Y CB 0.484 38.995 38.460 0.086 0.000 1.179 62 Y HN 0.326 nan 8.280 nan 0.000 0.520 63 L N 4.148 125.493 121.223 0.203 0.000 2.350 63 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 63 L C 0.062 176.987 176.870 0.092 0.000 1.099 63 L CA -0.824 54.053 54.840 0.063 0.000 0.808 63 L CB 1.106 43.155 42.059 -0.016 0.000 1.149 63 L HN 0.598 nan 8.230 nan 0.000 0.442 64 K N 2.322 122.663 120.400 -0.099 0.000 2.274 64 K HA 0.505 4.825 4.320 -0.000 0.000 0.262 64 K C -1.446 175.050 176.600 -0.174 0.000 0.961 64 K CA -0.402 55.889 56.287 0.007 0.000 0.833 64 K CB 1.116 33.635 32.500 0.032 0.000 1.102 64 K HN 0.334 nan 8.250 nan 0.000 0.436 65 Y N 0.417 120.758 120.300 0.067 0.000 2.686 65 Y HA 0.514 5.064 4.550 -0.000 0.000 0.330 65 Y C 0.985 176.898 175.900 0.022 0.000 1.082 65 Y CA -0.673 57.462 58.100 0.058 0.000 1.158 65 Y CB 1.105 39.606 38.460 0.068 0.000 1.333 65 Y HN 0.713 nan 8.280 nan 0.000 0.519 66 G N 0.061 108.972 108.800 0.186 0.000 2.543 66 G HA2 0.538 4.498 3.960 -0.000 0.000 0.267 66 G HA3 0.538 4.498 3.960 -0.000 0.000 0.267 66 G C -2.567 172.362 174.900 0.048 0.000 1.406 66 G CA -1.383 43.773 45.100 0.092 0.000 1.048 66 G HN 0.408 nan 8.290 nan 0.000 0.548 67 P HA 0.292 nan 4.420 nan 0.000 0.282 67 P C -0.227 177.058 177.300 -0.025 0.000 1.249 67 P CA -0.626 62.474 63.100 0.000 0.000 0.806 67 P CB 1.596 33.302 31.700 0.010 0.000 0.984 68 R N 1.678 122.151 120.500 -0.045 0.000 2.873 68 R HA 0.077 4.417 4.340 -0.000 0.000 0.267 68 R C 0.320 176.599 176.300 -0.034 0.000 1.009 68 R CA 0.380 56.443 56.100 -0.062 0.000 1.152 68 R CB 0.389 30.654 30.300 -0.059 0.000 1.047 68 R HN 0.498 nan 8.270 nan 0.000 0.470 69 R N 1.036 121.516 120.500 -0.032 0.000 2.832 69 R HA 0.254 4.594 4.340 -0.000 0.000 0.271 69 R C -0.825 175.471 176.300 -0.006 0.000 0.996 69 R CA -1.005 55.090 56.100 -0.010 0.000 0.977 69 R CB 1.564 31.865 30.300 0.002 0.000 1.168 69 R HN 0.508 nan 8.270 nan 0.000 0.482 70 Q N 0.840 120.641 119.800 0.002 0.000 2.256 70 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 70 Q C 0.443 176.448 176.000 0.007 0.000 0.916 70 Q CA 0.095 55.900 55.803 0.003 0.000 0.932 70 Q CB 1.759 30.500 28.738 0.005 0.000 1.207 70 Q HN 0.882 nan 8.270 nan 0.000 0.426 71 G N 3.292 112.095 108.800 0.006 0.000 2.610 71 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.304 71 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.304 71 G C -2.741 172.165 174.900 0.010 0.000 1.309 71 G CA -1.252 43.854 45.100 0.009 0.000 0.906 71 G HN 0.472 nan 8.290 nan 0.000 0.521 72 P HA 0.358 nan 4.420 nan 0.000 0.268 72 P C 0.148 177.461 177.300 0.022 0.000 1.208 72 P CA 1.324 64.434 63.100 0.016 0.000 0.777 72 P CB 0.423 32.133 31.700 0.017 0.000 0.875 73 D N 1.691 122.105 120.400 0.025 0.000 2.705 73 D HA -0.112 4.528 4.640 -0.000 0.000 0.240 73 D C -1.520 174.796 176.300 0.027 0.000 1.137 73 D CA 0.091 54.112 54.000 0.036 0.000 0.677 73 D CB -0.803 40.025 40.800 0.047 0.000 1.049 73 D HN 0.274 nan 8.370 nan 0.000 0.427 74 P HA -0.071 nan 4.420 nan 0.000 0.285 74 P C -0.168 177.107 177.300 -0.043 0.000 1.521 74 P CA 0.188 63.281 63.100 -0.013 0.000 0.792 74 P CB -0.361 31.328 31.700 -0.019 0.000 1.613 75 R N 2.420 122.909 120.500 -0.019 0.000 2.267 75 R HA 0.254 4.594 4.340 -0.000 0.000 0.319 75 R C -2.003 174.233 176.300 -0.107 0.000 1.067 75 R CA -2.004 54.049 56.100 -0.079 0.000 0.936 75 R CB -0.021 30.355 30.300 0.126 0.000 1.006 75 R HN 0.220 nan 8.270 nan 0.000 0.452 76 P HA -0.083 nan 4.420 nan 0.000 0.264 76 P C -0.274 177.021 177.300 -0.009 0.000 1.193 76 P CA 0.214 63.215 63.100 -0.164 0.000 0.763 76 P CB 0.706 32.250 31.700 -0.260 0.000 0.810 77 E N 2.763 123.007 120.200 0.073 0.000 2.442 77 E HA -0.038 4.312 4.350 -0.000 0.000 0.260 77 E C -0.167 176.522 176.600 0.148 0.000 1.148 77 E CA -0.031 56.452 56.400 0.138 0.000 0.976 77 E CB 0.438 30.217 29.700 0.132 0.000 0.967 77 E HN 0.424 nan 8.360 nan 0.000 0.454 78 Q N 0.978 120.821 119.800 0.072 0.000 2.297 78 Q HA 0.227 4.567 4.340 -0.000 0.000 0.268 78 Q C 0.762 176.599 176.000 -0.272 0.000 1.045 78 Q CA -0.799 54.986 55.803 -0.030 0.000 0.861 78 Q CB 2.014 30.736 28.738 -0.027 0.000 1.344 78 Q HN 0.427 nan 8.270 nan 0.000 0.452 79 V N 0.721 120.527 119.914 -0.180 0.000 2.379 79 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 79 V C 0.778 176.843 176.094 -0.049 0.000 1.044 79 V CA 1.350 63.613 62.300 -0.062 0.000 1.036 79 V CB 0.045 31.895 31.823 0.045 0.000 0.664 79 V HN 0.578 nan 8.190 nan 0.000 0.453 80 I N 0.254 120.718 120.570 -0.177 0.000 2.371 80 I HA 0.275 4.445 4.170 -0.000 0.000 0.282 80 I C 0.556 176.515 176.117 -0.264 0.000 1.031 80 I CA -0.356 60.822 61.300 -0.204 0.000 1.180 80 I CB 1.111 38.919 38.000 -0.321 0.000 1.336 80 I HN 0.272 nan 8.210 nan 0.000 0.467 81 H N 2.781 121.789 119.070 -0.103 0.000 2.553 81 H HA 0.182 4.738 4.556 -0.000 0.000 0.265 81 H C -0.136 175.023 175.328 -0.281 0.000 0.964 81 H CA 0.070 56.057 56.048 -0.101 0.000 1.156 81 H CB -0.107 29.684 29.762 0.049 0.000 1.411 81 H HN 0.596 nan 8.280 nan 0.000 0.558 82 H N -0.411 118.326 119.070 -0.556 0.000 3.154 82 H HA 0.411 4.967 4.556 -0.000 0.000 0.330 82 H C -1.849 173.013 175.328 -0.777 0.000 1.033 82 H CA -0.768 54.785 56.048 -0.825 0.000 1.393 82 H CB 0.722 29.540 29.762 -1.573 0.000 1.951 82 H HN 0.195 nan 8.280 nan 0.000 0.466 83 I N 5.149 125.141 120.570 -0.964 0.000 2.619 83 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 83 I C -1.610 174.072 176.117 -0.726 0.000 1.100 83 I CA -0.769 60.084 61.300 -0.745 0.000 1.043 83 I CB 1.298 39.005 38.000 -0.488 0.000 1.239 83 I HN 0.769 nan 8.210 nan 0.000 0.420 84 R N 6.868 127.057 120.500 -0.517 0.000 2.522 84 R HA 0.355 4.695 4.340 -0.000 0.000 0.273 84 R C -1.382 174.825 176.300 -0.156 0.000 1.133 84 R CA -0.769 55.145 56.100 -0.309 0.000 0.969 84 R CB 1.711 31.858 30.300 -0.256 0.000 1.235 84 R HN 0.763 nan 8.270 nan 0.000 0.433 85 R N 4.637 125.070 120.500 -0.111 0.000 2.594 85 R HA 0.139 4.479 4.340 -0.000 0.000 0.272 85 R C 0.294 176.572 176.300 -0.036 0.000 1.074 85 R CA -0.230 55.830 56.100 -0.066 0.000 1.105 85 R CB 0.584 30.851 30.300 -0.054 0.000 1.008 85 R HN 0.540 nan 8.270 nan 0.000 0.472 86 I N 1.075 121.633 120.570 -0.021 0.000 4.518 86 I HA -0.036 4.134 4.170 -0.000 0.000 0.231 86 I C 0.828 176.923 176.117 -0.036 0.000 1.003 86 I CA 0.530 61.822 61.300 -0.014 0.000 1.610 86 I CB -1.294 36.707 38.000 0.001 0.000 1.481 86 I HN 0.576 nan 8.210 nan 0.000 0.462 87 S N 3.619 119.289 115.700 -0.049 0.000 2.589 87 S HA -0.016 4.454 4.470 -0.000 0.000 0.306 87 S C 0.105 174.663 174.600 -0.071 0.000 1.221 87 S CA 0.019 58.162 58.200 -0.095 0.000 1.159 87 S CB -0.715 62.408 63.200 -0.128 0.000 0.990 87 S HN 0.154 nan 8.310 nan 0.000 0.514 88 K N 5.724 126.080 120.400 -0.073 0.000 2.123 88 K HA 0.357 4.677 4.320 -0.000 0.000 0.248 88 K C -1.573 174.991 176.600 -0.060 0.000 0.969 88 K CA -2.380 53.875 56.287 -0.053 0.000 0.882 88 K CB 0.895 33.370 32.500 -0.043 0.000 1.080 88 K HN 0.324 nan 8.250 nan 0.000 0.441 89 P HA -0.142 nan 4.420 nan 0.000 0.220 89 P C 0.937 178.215 177.300 -0.037 0.000 1.148 89 P CA 1.258 64.334 63.100 -0.040 0.000 0.803 89 P CB 0.144 31.825 31.700 -0.031 0.000 0.782 90 G N -0.718 108.061 108.800 -0.035 0.000 2.920 90 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 90 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 90 G C 0.922 175.801 174.900 -0.036 0.000 1.159 90 G CA -0.190 44.892 45.100 -0.030 0.000 0.784 90 G HN 0.267 nan 8.290 nan 0.000 0.535 91 R N 0.340 120.808 120.500 -0.054 0.000 3.118 91 R HA 0.063 4.403 4.340 -0.000 0.000 0.215 91 R C -0.723 175.502 176.300 -0.124 0.000 1.651 91 R CA -0.692 55.367 56.100 -0.068 0.000 1.020 91 R CB 0.189 30.457 30.300 -0.053 0.000 1.526 91 R HN 0.028 nan 8.270 nan 0.000 0.485 92 R N 1.483 121.882 120.500 -0.168 0.000 2.538 92 R HA 0.106 4.445 4.340 -0.000 0.000 0.282 92 R C -0.102 175.898 176.300 -0.499 0.000 1.009 92 R CA -0.082 55.801 56.100 -0.361 0.000 1.063 92 R CB 0.441 30.491 30.300 -0.417 0.000 0.945 92 R HN 0.161 nan 8.270 nan 0.000 0.414 93 V N 5.493 125.088 119.914 -0.531 0.000 2.293 93 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 93 V C -0.737 175.109 176.094 -0.412 0.000 1.021 93 V CA -0.718 61.359 62.300 -0.371 0.000 0.815 93 V CB 0.161 31.885 31.823 -0.165 0.000 1.025 93 V HN 0.488 nan 8.190 nan 0.000 0.448 94 Y N 3.558 123.865 120.300 0.011 0.000 2.457 94 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 94 Y C 0.250 176.159 175.900 0.015 0.000 1.119 94 Y CA -1.214 56.893 58.100 0.012 0.000 1.143 94 Y CB 2.067 40.531 38.460 0.007 0.000 1.230 94 Y HN 0.487 nan 8.280 nan 0.000 0.469 95 V N -0.965 119.063 119.914 0.190 0.000 2.925 95 V HA 1.000 5.120 4.120 -0.000 0.000 0.311 95 V C -0.038 176.108 176.094 0.087 0.000 1.104 95 V CA -1.007 61.358 62.300 0.109 0.000 0.954 95 V CB 1.415 33.285 31.823 0.077 0.000 1.022 95 V HN 0.938 nan 8.190 nan 0.000 0.427 96 G N 0.411 109.248 108.800 0.061 0.000 2.562 96 G HA2 0.436 4.396 3.960 -0.000 0.000 0.275 96 G HA3 0.436 4.396 3.960 -0.000 0.000 0.275 96 G C 0.726 175.649 174.900 0.039 0.000 1.196 96 G CA 0.021 45.146 45.100 0.043 0.000 0.908 96 G HN 1.306 nan 8.290 nan 0.000 0.524 97 V N -0.028 119.905 119.914 0.030 0.000 2.469 97 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 97 V C 2.462 178.572 176.094 0.027 0.000 1.064 97 V CA 2.350 64.667 62.300 0.028 0.000 1.066 97 V CB -0.436 31.401 31.823 0.022 0.000 0.667 97 V HN 0.760 nan 8.190 nan 0.000 0.461 98 K N -0.616 119.798 120.400 0.024 0.000 2.400 98 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 98 K C 1.630 178.244 176.600 0.024 0.000 1.033 98 K CA 0.796 57.096 56.287 0.021 0.000 1.021 98 K CB 0.072 32.582 32.500 0.017 0.000 0.808 98 K HN 0.558 nan 8.250 nan 0.000 0.505 99 E N 0.915 121.133 120.200 0.030 0.000 2.447 99 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 99 E C 0.135 176.757 176.600 0.036 0.000 1.028 99 E CA -0.168 56.252 56.400 0.032 0.000 0.876 99 E CB 0.221 29.944 29.700 0.038 0.000 0.885 99 E HN 0.219 nan 8.360 nan 0.000 0.500 100 I N 3.363 123.956 120.570 0.038 0.000 2.845 100 I HA -0.048 4.122 4.170 -0.000 0.000 0.296 100 I C -1.994 174.145 176.117 0.038 0.000 1.216 100 I CA -1.393 59.932 61.300 0.042 0.000 1.438 100 I CB -0.027 37.999 38.000 0.043 0.000 1.342 100 I HN -0.186 nan 8.210 nan 0.000 0.577 101 P HA 0.147 nan 4.420 nan 0.000 0.270 101 P C -1.106 176.216 177.300 0.037 0.000 1.223 101 P CA -0.285 62.839 63.100 0.040 0.000 0.785 101 P CB 0.497 32.230 31.700 0.054 0.000 0.923 102 R N 0.904 121.418 120.500 0.024 0.000 2.505 102 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 102 R C -0.950 175.350 176.300 -0.000 0.000 1.324 102 R CA -0.535 55.573 56.100 0.012 0.000 1.432 102 R CB -0.102 30.197 30.300 -0.003 0.000 1.107 102 R HN 0.145 nan 8.270 nan 0.000 0.587 103 V N 2.552 122.484 119.914 0.029 0.000 2.557 103 V HA -0.034 4.086 4.120 -0.000 0.000 0.301 103 V C 1.053 177.101 176.094 -0.077 0.000 1.026 103 V CA -0.166 62.149 62.300 0.025 0.000 1.137 103 V CB 0.086 31.996 31.823 0.144 0.000 0.917 103 V HN 0.719 nan 8.190 nan 0.000 0.484 104 R N 4.244 124.587 120.500 -0.262 0.000 3.038 104 R HA -0.201 4.138 4.340 -0.000 0.000 0.242 104 R C 0.916 177.094 176.300 -0.203 0.000 0.866 104 R CA 0.636 56.495 56.100 -0.401 0.000 0.601 104 R CB -1.458 28.500 30.300 -0.570 0.000 1.107 104 R HN 0.730 nan 8.270 nan 0.000 0.492 105 R N -0.436 119.975 120.500 -0.149 0.000 3.460 105 R HA -0.285 4.055 4.340 -0.000 0.000 0.254 105 R C 1.231 177.496 176.300 -0.058 0.000 1.028 105 R CA 1.810 57.855 56.100 -0.092 0.000 0.688 105 R CB -1.724 28.517 30.300 -0.098 0.000 1.062 105 R HN 1.224 nan 8.270 nan 0.000 0.463 106 G N -1.459 107.318 108.800 -0.039 0.000 2.279 106 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.223 106 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.223 106 G C 0.921 175.828 174.900 0.012 0.000 1.015 106 G CA 0.214 45.309 45.100 -0.007 0.000 0.621 106 G HN 0.304 nan 8.290 nan 0.000 0.506 107 L N 1.334 122.555 121.223 -0.004 0.000 2.141 107 L HA 0.286 4.626 4.340 -0.000 0.000 0.209 107 L C 2.113 179.054 176.870 0.118 0.000 1.094 107 L CA 0.978 55.839 54.840 0.035 0.000 0.763 107 L CB -0.834 41.228 42.059 0.006 0.000 0.908 107 L HN 0.443 nan 8.230 nan 0.000 0.437 108 G N -0.313 108.554 108.800 0.112 0.000 2.547 108 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 108 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 108 G C -0.862 174.188 174.900 0.249 0.000 1.211 108 G CA -0.401 44.861 45.100 0.269 0.000 0.950 108 G HN 0.018 nan 8.290 nan 0.000 0.504 109 I N -1.468 119.300 120.570 0.330 0.000 3.067 109 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 109 I C -0.521 175.716 176.117 0.199 0.000 1.073 109 I CA -1.440 60.010 61.300 0.249 0.000 1.016 109 I CB 2.369 40.562 38.000 0.320 0.000 1.227 109 I HN 0.601 nan 8.210 nan 0.000 0.456 110 A N 6.718 129.621 122.820 0.139 0.000 3.307 110 A HA 0.434 4.754 4.320 -0.000 0.000 0.289 110 A C -0.450 177.180 177.584 0.077 0.000 1.138 110 A CA -0.429 51.672 52.037 0.106 0.000 0.860 110 A CB -0.332 18.728 19.000 0.101 0.000 1.318 110 A HN 0.567 nan 8.150 nan 0.000 0.551 111 I N 1.265 121.871 120.570 0.061 0.000 2.948 111 I HA 0.124 4.294 4.170 -0.000 0.000 0.303 111 I C 0.165 176.313 176.117 0.053 0.000 1.224 111 I CA 0.825 62.150 61.300 0.042 0.000 1.442 111 I CB 0.399 38.399 38.000 -0.001 0.000 1.328 111 I HN 0.645 nan 8.210 nan 0.000 0.578 112 L N 3.142 124.406 121.223 0.068 0.000 2.612 112 L HA 0.535 4.875 4.340 -0.000 0.000 0.256 112 L C -0.740 176.205 176.870 0.125 0.000 0.949 112 L CA -0.488 54.410 54.840 0.097 0.000 0.867 112 L CB 1.812 43.923 42.059 0.087 0.000 1.417 112 L HN 0.397 nan 8.230 nan 0.000 0.414 113 S N 0.561 116.363 115.700 0.171 0.000 2.525 113 S HA 0.840 5.310 4.470 -0.000 0.000 0.278 113 S C -0.101 174.575 174.600 0.127 0.000 1.234 113 S CA 0.469 58.783 58.200 0.190 0.000 1.058 113 S CB 0.383 63.725 63.200 0.237 0.000 0.983 113 S HN 1.252 nan 8.310 nan 0.000 0.495 114 T N 0.756 115.371 114.554 0.101 0.000 2.901 114 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 114 T C 1.354 176.083 174.700 0.048 0.000 1.084 114 T CA -0.079 62.062 62.100 0.067 0.000 1.008 114 T CB 1.095 69.998 68.868 0.058 0.000 1.170 114 T HN 0.608 nan 8.240 nan 0.000 0.509 115 S N 0.828 116.543 115.700 0.026 0.000 2.383 115 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 115 S C 0.961 175.573 174.600 0.021 0.000 1.030 115 S CA 0.725 58.932 58.200 0.012 0.000 1.002 115 S CB -0.673 62.526 63.200 -0.001 0.000 0.829 115 S HN 0.769 nan 8.310 nan 0.000 0.467 116 K N 2.173 122.589 120.400 0.027 0.000 3.016 116 K HA 0.507 4.826 4.320 -0.000 0.000 0.226 116 K C 0.455 177.079 176.600 0.040 0.000 1.245 116 K CA 0.114 56.419 56.287 0.029 0.000 1.174 116 K CB 0.231 32.745 32.500 0.023 0.000 1.572 116 K HN 0.531 nan 8.250 nan 0.000 0.462 117 G N -0.250 108.581 108.800 0.051 0.000 2.631 117 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.504 117 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.504 117 G C -0.837 174.111 174.900 0.080 0.000 1.306 117 G CA -1.056 44.082 45.100 0.064 0.000 0.897 117 G HN 0.075 nan 8.290 nan 0.000 0.520 118 V N 1.235 121.197 119.914 0.080 0.000 2.318 118 V HA 0.651 4.771 4.120 -0.000 0.000 0.271 118 V C 0.876 177.004 176.094 0.056 0.000 1.030 118 V CA -0.412 61.936 62.300 0.081 0.000 0.844 118 V CB 0.415 32.273 31.823 0.059 0.000 1.015 118 V HN 0.718 nan 8.190 nan 0.000 0.460 119 L N 3.596 124.855 121.223 0.060 0.000 2.267 119 L HA 0.858 5.198 4.340 -0.000 0.000 0.264 119 L C 0.529 177.433 176.870 0.056 0.000 1.021 119 L CA -0.701 54.171 54.840 0.052 0.000 0.861 119 L CB 2.265 44.354 42.059 0.050 0.000 1.443 119 L HN 0.664 nan 8.230 nan 0.000 0.475 120 T N -4.559 110.028 114.554 0.056 0.000 2.926 120 T HA 0.171 4.521 4.350 -0.000 0.000 0.289 120 T C 0.581 175.319 174.700 0.062 0.000 1.054 120 T CA -0.454 61.685 62.100 0.065 0.000 1.015 120 T CB 1.446 70.359 68.868 0.075 0.000 1.167 120 T HN 0.742 nan 8.240 nan 0.000 0.526 121 D N 0.222 120.664 120.400 0.070 0.000 2.332 121 D HA -0.232 4.407 4.640 -0.000 0.000 0.209 121 D C 1.401 177.732 176.300 0.051 0.000 0.988 121 D CA 1.190 55.228 54.000 0.063 0.000 0.912 121 D CB 0.097 40.940 40.800 0.072 0.000 0.899 121 D HN 0.587 nan 8.370 nan 0.000 0.477 122 R N 0.010 120.540 120.500 0.049 0.000 2.125 122 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 122 R C 2.427 178.748 176.300 0.035 0.000 1.138 122 R CA 0.211 56.334 56.100 0.038 0.000 1.123 122 R CB 0.109 30.430 30.300 0.036 0.000 1.049 122 R HN 0.121 nan 8.270 nan 0.000 0.503 123 E N 1.525 121.748 120.200 0.038 0.000 2.045 123 E HA -0.286 4.064 4.350 -0.000 0.000 0.212 123 E C 2.027 178.648 176.600 0.035 0.000 1.039 123 E CA 1.784 58.205 56.400 0.035 0.000 0.860 123 E CB -0.320 29.404 29.700 0.039 0.000 0.776 123 E HN 0.324 nan 8.360 nan 0.000 0.467 124 A N 1.498 124.342 122.820 0.040 0.000 1.903 124 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 124 A C 2.171 179.775 177.584 0.034 0.000 1.191 124 A CA 2.141 54.202 52.037 0.040 0.000 0.638 124 A CB -0.735 18.294 19.000 0.047 0.000 0.823 124 A HN 0.204 nan 8.150 nan 0.000 0.451 125 R N -0.295 120.226 120.500 0.034 0.000 2.091 125 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 125 R C 2.310 178.624 176.300 0.024 0.000 1.136 125 R CA 2.038 58.155 56.100 0.029 0.000 0.959 125 R CB -0.291 30.026 30.300 0.028 0.000 0.856 125 R HN 0.579 nan 8.270 nan 0.000 0.437 126 K N 0.110 120.524 120.400 0.024 0.000 2.026 126 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 126 K C 1.952 178.564 176.600 0.019 0.000 1.048 126 K CA 1.072 57.370 56.287 0.020 0.000 0.929 126 K CB 0.008 32.520 32.500 0.020 0.000 0.713 126 K HN 0.175 nan 8.250 nan 0.000 0.439 127 L N 0.679 121.915 121.223 0.022 0.000 2.362 127 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 127 L C 0.892 177.774 176.870 0.019 0.000 1.134 127 L CA 1.687 56.539 54.840 0.021 0.000 0.807 127 L CB -1.440 40.633 42.059 0.024 0.000 0.927 127 L HN 0.624 nan 8.230 nan 0.000 0.447 128 G N 0.536 109.349 108.800 0.021 0.000 2.370 128 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.295 128 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.295 128 G C 0.298 175.210 174.900 0.019 0.000 1.045 128 G CA 0.535 45.646 45.100 0.019 0.000 1.199 128 G HN 0.367 nan 8.290 nan 0.000 0.513 129 V N -1.770 118.158 119.914 0.024 0.000 5.994 129 V HA 1.125 5.245 4.120 -0.000 0.000 0.290 129 V C 0.987 177.099 176.094 0.030 0.000 1.597 129 V CA 0.026 62.340 62.300 0.024 0.000 0.696 129 V CB 1.269 33.107 31.823 0.026 0.000 1.436 129 V HN 2.101 nan 8.190 nan 0.000 0.409 130 G N -2.792 106.029 108.800 0.035 0.000 2.356 130 G HA2 0.747 4.707 3.960 -0.000 0.000 0.294 130 G HA3 0.747 4.707 3.960 -0.000 0.000 0.294 130 G C -0.467 174.466 174.900 0.056 0.000 1.423 130 G CA 0.237 45.364 45.100 0.046 0.000 0.806 130 G HN 2.278 nan 8.290 nan 0.000 0.527 131 G N -1.301 107.551 108.800 0.088 0.000 2.343 131 G HA2 0.461 4.421 3.960 -0.000 0.000 0.289 131 G HA3 0.461 4.421 3.960 -0.000 0.000 0.289 131 G C -0.984 174.049 174.900 0.222 0.000 1.295 131 G CA -0.101 45.072 45.100 0.122 0.000 0.869 131 G HN 0.875 nan 8.290 nan 0.000 0.522 132 E N 0.180 120.558 120.200 0.296 0.000 2.463 132 E HA 0.078 4.428 4.350 -0.000 0.000 0.248 132 E C 0.571 177.248 176.600 0.128 0.000 1.106 132 E CA -0.286 56.277 56.400 0.272 0.000 0.946 132 E CB 0.153 29.998 29.700 0.242 0.000 0.971 132 E HN 0.456 nan 8.360 nan 0.000 0.478 133 L N 7.610 128.875 121.223 0.071 0.000 2.505 133 L HA -0.063 4.277 4.340 -0.000 0.000 0.275 133 L C 1.044 177.936 176.870 0.037 0.000 1.264 133 L CA -0.510 54.361 54.840 0.052 0.000 1.148 133 L CB -0.004 42.073 42.059 0.031 0.000 1.377 133 L HN 0.795 nan 8.230 nan 0.000 0.442 134 I N 2.541 123.153 120.570 0.071 0.000 2.145 134 I HA -0.269 3.901 4.170 -0.000 0.000 0.244 134 I C 1.270 177.405 176.117 0.030 0.000 1.075 134 I CA 1.437 62.782 61.300 0.075 0.000 1.332 134 I CB -1.181 36.895 38.000 0.126 0.000 1.033 134 I HN 0.859 nan 8.210 nan 0.000 0.410 135 C N -1.401 117.912 119.300 0.022 0.000 3.301 135 C HA 0.566 5.026 4.460 -0.000 0.000 0.324 135 C C -1.238 173.765 174.990 0.021 0.000 1.543 135 C CA -0.833 58.185 59.018 0.000 0.000 1.114 135 C CB 1.262 28.975 27.740 -0.044 0.000 1.760 135 C HN 0.547 nan 8.230 nan 0.000 0.402 136 E N 0.442 120.643 120.200 0.002 0.000 2.381 136 E HA 0.705 5.055 4.350 -0.000 0.000 0.286 136 E C -1.541 175.044 176.600 -0.024 0.000 0.960 136 E CA -0.719 55.721 56.400 0.066 0.000 0.793 136 E CB 1.796 31.605 29.700 0.183 0.000 1.225 136 E HN 0.997 nan 8.360 nan 0.000 0.420 137 V N 2.380 122.293 119.914 -0.001 0.000 3.126 137 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 137 V C -0.545 175.604 176.094 0.092 0.000 1.138 137 V CA -0.356 61.798 62.300 -0.243 0.000 1.034 137 V CB 1.427 32.929 31.823 -0.535 0.000 1.075 137 V HN 0.977 nan 8.190 nan 0.000 0.442 138 W N 0.000 121.290 121.300 -0.017 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.505 57.345 0.267 0.000 1.226 138 W CB 0.000 29.582 29.460 0.204 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535